Publications

Here are a few papers I have (co-)authored which I think could withstand a significance reduction with rapid developments in the field and may still be worthy of having a read.

2024

  1. Materials-Discovery Workflows Guided by Symbolic Regression: Identifying Acid-Stable Oxides for Electrocatalysis
    Akhil S Nair, Lucas Foppa, and Matthias Scheffler
    arXiv preprint arXiv:2412.05947, 2024
    HTML PDF

2022

  1. Relativistic Effects in Platinum Nanocluster Catalysis: A Statistical Ensemble-Based Analysis
    Akhil S Nair, Anakuthil Anoop, Rajeev Ahuja, and 1 more author
    The Journal of Physical Chemistry A, 2022
    HTML PDF
  2. Accounting for dispersion effects in DFT framework of electrocatalysis: A case study of solvent mediated oxygen reduction reaction
    Akhil S Nair, and Biswarup Pathak
    Th Journal of Physical Chemistry C, 2022
    HTML PDF

2021

  1. Computational strategies to address the catalytic activity of nanoclusters
    Akhil S Nair, and Biswarup Pathak
    Wiley Interdisciplinary Reviews: Computational Molecular Science, 2021
    HTML PDF

2020

  1. Size Evolution dynamics of gold nanoclusters at an atom-precision level: Ligand exchange, growth mechanism, electrochemical, and photophysical properties
    Manju P Maman, Akhil S Nair, Haritha Cheraparambil, and 2 more authors
    The Journal of Physical Chemistry Letters, 2020
    HTML PDF